Infrared spectroscopy, laboratory

Integration of Nuclear Magnetic Resonance Spectroscopy with an Infrared Spectroscopy Laboratory by Herman A, Szymanski 355... 

Practical Fourier Transform Infrared Spectroscopy Industrial and Laboratory Chemical Analysis. ]. R. Ferraro and K. Krishnan, eds.) Academic Press,... 

To detect adulteration of wine. Bums et al. (2002) found that the ratios of acetylated to p-coumaroylated conjugates of nine characteristic anthocyanins served as useful parameters to determine grape cultivars for a type of wine. Our laboratory utilized mid-infrared spectroscopy combined with multivariate analysis to provide spectral signature profiles that allowed the chemically based classification of antho-cyanin-containing fruits juices and produced distinctive and reproducible chemical fingerprints, making it possible to discriminate different juices. " This new application of ATR-FTIR to detect adulteration in anthocyanin-containing juices and foods may be an effective and efficient method for manufacturers to assure product quality and authenticity. 

Time-resolved Fourier transform infrared spectroscopy has been used surprisingly little considering the nuadter of commercial spectrometers that are currently in laboratories and the applicability of this technique to the difficult tine regime from a few is to a few hundred is. One problem with time-resolved Fourier transform spectroscopy and possibly one reason that it has not been more widely used is the stringent reproducibility requirement of the repetitive event in order to avoid artifacts in the spectra( ). When changes occur in the eiaissirr source over the course of a... 

Near-infrared spectroscopy is quickly becoming a preferred technique for the quantitative identification of an active component within a formulated tablet. In addition, the same spectroscopic measurement can be used to determine water content since the combination band of water displays a fairly large absorption band in the near-IR. In one such study [41] the concentration of ceftazidime pentahydrate and water content in physical mixtures has been determined. Due to the ease of sample preparation, near-IR spectra were collected on 20 samples, and subsequent calibration curves were constructed for active ingredient and water content. An interesting aspect of this study was the determination that the calibration samples must be representative of the production process. When calibration curves were constructed from laboratory samples only, significant prediction errors were noted. When, however, calibration curves were constructed from laboratory and production samples, realistic prediction values were determined ( 5%). 

Some characteristics of, and comparisons between, surface-enhanced Raman spectroscopy (SERS) and infrared reflection-absorption spectroscopy (IRRAS) for examining reactive as well as stable electrochemical adsorbates are illustrated by means of selected recent results from our laboratory. The differences in vibrational selection rules for surface Raman and infrared spectroscopy are discussed for the case of azide adsorbed on silver, and used to distinguish between "flat" and "end-on" surface orientations. Vibrational band intensity-coverage relationships are briefly considered for some other systems that are unlikely to involve coverage-induced reorientation. 

Y. Hoshi, S.-J. Chen, and M. Tamura. Spatiotemporal imaging of human brain activity by functional near-infrared spectroscopy. American Laboratory, pages 35-39, 2001. 

While the broad mission of the National Bureau of Standards was concerned with standard reference materials, Dr. Isbell centered the work of his laboratory on his long interest in the carbohydrates and on the use of physical methods in their characterization. Infrared spectroscopy had shown promise in providing structural and conformational information on carbohydrates and their derivatives, and Isbell invited Tipson to conduct detailed infrared studies on the extensive collection of carbohydrate samples maintained by Isbell. The series of publications that rapidly resulted furnished a basis for assigning conformations to pyranoid sugars and their derivatives. Although this work was later to be overshadowed by application of the much more powerful technique of nuclear magnetic resonance spectroscopy, the Isbell— Tipson work helped to define the molecular shapes involved and the terminology required for their description. 

A host of pharmaceutical substances can be identified and critically examined with the help of infrared spectroscopy. Hence, the latest versions of British Pharmacopoeia (BP) and United States Pharmacopoeia (USP) contain the complete IR-spectrum of such pure pharmaceutical substances that are essentially included in the respective official compendium. These authentic IR-spectra are profusely used in many well-equipped Quality Assurance Laboratories in checking the purity of commercially available drugs before employing them in various formulations. 

Miller, RGJ and BC Stace, Laboratory Methods in Infrared Spectroscopy , 2nd ed., London, Hyden, 1972. 

Recently, introductory books about chemometrics have been published by R. G. Brereton, Chemometrics—Data Analysis for the Laboratory and Chemical Plant (Brereton 2006) and Applied Chemometrics for Scientists (Brereton 2007), and by M. Otto, Chemometrics—Statistics and Computer Application in Analytical Chemistry (Otto 2007). Dedicated to quantitative chemical analysis, especially using infrared spectroscopy data, are A User-Friendly Guide to Multivariate Calibration and Classification (Naes et al. 2004), Chemometric Techniques for Quantitative Analysis (Kramer 1998), Chemometrics A Practical Guide (Beebe et al. 1998), and Statistics and Chemometrics for Analytical Chemistry (Miller and Miller 2000). 

A number of procedures, based on microanalysis of samples for known physical properties (Chapter 8, 9, and 10), have also been employed. Eor example, field screening, which uses infrared spectroscopy, employing a portable version of the laboratory procedure has been used (Kasper et al., 1991). Eield turbido-metric methods favor the determination of high-boiling hydrocarbons and are... 

K.A. Bakeev, Near infrared spectroscopy as a process analytical tool, part 1 laboratory applications. Spectroscopy, 18(11), 32-35 (2003). 

W. Plugge and C. Van Der Vlies, The use of near infrared spectroscopy in the quality control laboratory of the pharmaceutical industry, J. Pharm. Biomed. Anal, 10(11-12), 797-803 (1992). 

Other spectral regions are also important because the detection and quantification of small concentrations of labile molecular, free radical, and atomic species of tropospheric interest both in laboratory studies and in ambient air are based on a variety of spectroscopic techniques that cover a wide range of the electromagnetic spectrum. For example, the relevant region for infrared spectroscopy of stable molecules is generally from 500 to 4000 cm-1 (20-2.5 /Am), whereas the detection of atoms and free radicals by resonance fluorescence employs radiation down to 121.6 nm, the Lyman a line of the H atom. 

Infrared spectroscopy has been applied to ambient air measurements since the mid-1950s (Stephens, 1958). Indeed, PAN was first identified in laboratory systems by its infrared absorptions and dubbed compound X because its identity was not known (Stephens et al., 1956a, 1956b). It was subsequently measured in ambient air (Scott et al., 1957). Since then, IR has been applied in many areas and has provided unequivocal and artifact-free measurements of a number of compounds. Because of its specificity, it has often been used as a standard for intercomparison studies (e.g., for HNO see later). 

Infrared and Raman spectroscopy. Stephens and Price (1970, 1972) used infrared spectroscopy to examine both ambient and laboratory-generated aerosols. They identified sulfate, nitrate, and ammonium ion absorption bands in ambient particles as well as bands indicating the presence of organics in diesel exhaust (C-H) and oxidized organics in irradiated hydrocarbon-NO, . mixtures. Since then, many studies using IR have been carried out and a variety of species identified, including COf , PO4-, and SiO A See Chapter 9.C.2 and Figs. 9.49, 9.50, and 9.51 for some typical FTIR spectra of atmospheric particles. 

Infrared spectroscopy is by far the most popular tool for the inverstigation of matrix-isolated species. By virtue of the suppression of most rotations in sohd matrices, IR spectra recorded under these conditions typically show patterns of very narrow peaks, compared to spectra obtained under normal laboratory conditions (solution, Nujol, or KBr pellets), where bands due to different vibrations often overlap to the extent that they cannot be separated. As a consequence, matrix isolation IR spectra are—at least potentially—are a very rich source of information on the species under investigation. Whether and how all this information can be used depends on the ability to assign the spectra, a subject to which we will return below. 

Despite the fact that near infrared spectroscopy (NIR) has been used industrially for decades [36], there has been hesitance to accept and trust new process analytical measurement technologies as equivalent or superior to traditional methods. For example, when a discrepancy between online NIR and laboratory analyses is observed, it is rare that the destructive reference methods are ever targeted as the source of error, despite the fact that NIR is often the more precise method. The hesitance to trust more advanced, multivariate tools (which are perhaps less directly understood) has certainly been a detriment to progress in deploying PAT. 

Modem analytical techniques have been developed for complete characterization and evaluation of a wide variety of sulfonic acids and sulfonates. The analytical methods for free sulfonic acids and sulfonate salts have been compiled (28). Titration is the most straightforward method of evaluating sulfonic acids produced on either a laboratory or an industrial scale (29,30). Spectroscopic methods for sulfonic acid analysis include ultraviolet spectroscopy, infrared spectroscopy, and 1H and 13C nmr spectroscopy (31). Chromatographic separation techniques, such as gc and gc/ms, are not used for free... 

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